5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

C24H18F4N4O2 — CID 134291273

IUPAC5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H18F4N4O2/c1-13-5-6-15(16-4-3-7-31(2)23(16)34)10-20(13)29-24-30-22(33)19(27)12-32(24)11-14-8-17(25)21(28)18(26)9-14/h3-10,12H,11H2,1-2H3,(H,29,30,33)
InChIKeyADTLGSFPZAJPFC-UHFFFAOYSA-N
MW470.43 g/mol
LogP4.27
Rot. Bonds5

About 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one

5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (PubChem CID 134291273) has the molecular formula C24H18F4N4O2 and a molecular weight of 470.43 g/mol. Its IUPAC name is 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
PubChem CID134291273
Molecular FormulaC24H18F4N4O2
Molecular Weight470.43 g/mol
Exact Mass470.14
IUPAC Name5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one
SMILESCc1ccc(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1
InChIInChI=1S/C24H18F4N4O2/c1-13-5-6-15(16-4-3-7-31(2)23(16)34)10-20(13)29-24-30-22(33)19(27)12-32(24)11-14-8-17(25)21(28)18(26)9-14/h3-10,12H,11H2,1-2H3,(H,29,30,33)
InChIKeyADTLGSFPZAJPFC-UHFFFAOYSA-N
XLogP4.27
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one (CID 134291273) is 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is Cc1ccc(-c2cccn(C)c2=O)cc1Nc1nc(=O)c(F)cn1Cc1cc(F)c(F)c(F)c1.
What is the InChIKey of 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
The InChIKey is ADTLGSFPZAJPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F4N4O2/c1-13-5-6-15(16-4-3-7-31(2)23(16)34)10-20(13)29-24-30-22(33)19(27)12-32(24)11-14-8-17(25)21(28)18(26)9-14/h3-10,12H,11H2,1-2H3,(H,29,30,33).
What are the key properties of 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one?
5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one has a molecular weight of 470.43 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[2-methyl-5-(1-methyl-2-oxo-3-pyridinyl)anilino]-1-[(3,4,5-trifluorophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 134291273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).